&CONTROL
    calculation   = "relax"
    forc_conv_thr =  1.00000e-03
    nstep         = 200
    pseudo_dir    = "~/pseudopotentials"
    verbosity     = "low"
/

&SYSTEM
    a                         =  10.65963842e+00
    b                         =  33.55465098e+00
    c                         =  11.714943242e+00
    constrained_magnetization = "none"
    degauss                   =  2.00000e-02
    ecutrho                   =  320.D0
    ecutwfc                   =  40 
    ibrav                     = 8
    nat                       = 252
    nosym                     = .FALSE.
    nspin                     = 1
    ntyp                      = 4
    occupations               = "smearing"
    smearing                  = "gaussian"
    vdw_corr                  = "DFT-D3"
    lda_plus_u                =.TRUE.
    Hubbard_U(1)              =3.0
    
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    diago_david_ndim = 4
    diagonalization  = "david"
    electron_maxstep = 500
    mixing_beta      =  4.00000e-01
    mixing_mode      = "plain"
    mixing_ndim      = 8
/

&IONS
    ion_dynamics = "bfgs"
/

K_POINTS  gamma


ATOMIC_SPECIES
V      50.94150  V.pbe-rutgers.UPF
O      15.99940  O.pbe-rutgers.UPF	
C      12.011  C.pbe-rutgers.UPF	
H      1.0079  H.pbe-rutgers.UPF

ATOMIC_POSITIONS {angstrom}     
O        3.698990166  14.820103082  13.817483371
C        2.449813509  14.757774180  13.323843498
O        1.679638846  13.821363448  13.483111088
C        3.380841709  20.057918901  14.426073814
C        4.681986228  19.529959866  14.811925781
C        2.335529247  19.706903518  13.613001322
C        2.005309695  18.484160944  12.911229894
C        1.163346289  18.543500223  11.780335308
C        0.827812723  17.389483504  11.083974157
C        1.285981311  16.130143441  11.499518003
C        2.072095281  16.048425532  12.666832224
C        2.422231420  17.212748797  13.348102126
H        1.602843269  20.518525651  13.495978419
H        0.785175486  19.511641516  11.437161041
H        0.207993422  17.449427013  10.186602840
H        2.984220103  17.121064486  14.279609535
H        3.788598368  14.128319111  14.538892065
C        1.047348812  14.944958937  10.615808475
O        1.849538186  14.033617355  10.471474890
O       -0.114449961  15.054353556   9.946333832
H       -0.121494546  14.378904804   9.203262718
C        3.228727091  21.366453050  15.138838848
C        5.177788357  20.428016663  15.894707193
C        5.346205021  18.472974771  14.224384097
C        6.664774831  17.894856923  14.343227211
C        6.859089675  16.661565131  13.661534976
C        7.766367651  18.456607553  15.037614020
C        8.987054276  17.795766644  15.045162814
C        8.077274073  15.984990217  13.683102796
C        9.142280128  16.569919456  14.391436060
O        4.290568707  21.507344169  16.026594445
O        2.363402682  22.199557639  15.046295454
O        6.133589912  20.350654268  16.626329260
H        6.011608415  16.220105404  13.123428686
H        4.744700256  17.949623638  13.471659156
H        7.646430302  19.396336639  15.575284959
H        9.833631558  18.235825458  15.581333811
H       10.104074025  16.046517367  14.435819472
C        8.285107553  14.686464299  12.955495199
H        7.343714205  14.137948939  12.801226343
H        8.985036673  14.041542440  13.511994276
H        8.738390286  14.858712887  11.962871499
O       7.248990166   14.820103082  13.817483371
C       5.999813509   14.757774180  13.323843498
O       5.229638846   13.821363448  13.483111088
C       6.930841709   20.057918901  14.426073814
C       8.231986228   19.529959866  14.811925781
C       5.885529247   19.706903518  13.613001322
C       5.555309695   18.484160944  12.911229894
C       4.713346289   18.543500223  11.780335308
C       4.377812723   17.389483504  11.083974157
C       4.835981311   16.130143441  11.499518003
C       5.622095281   16.048425532  12.666832224
C       5.97223142    17.212748797  13.348102126
H       5.152843269   20.518525651  13.495978419
H       4.335175486   19.511641516  11.437161041
H       3.757993422   17.449427013  10.186602840
H       6.534220103   17.121064486  14.279609535
H       7.338598368   14.128319111  14.538892065
C       4.597348812   14.944958937  10.615808475
O       5.399538186   14.033617355  10.471474890
O       3.435550039   15.054353556   9.946333832
H       3.428505454   14.378904804   9.203262718
C       6.778727091   21.366453050  15.138838848
C       8.727788357   20.428016663  15.894707193
C       8.896205021   18.472974771  14.224384097
C       10.214774831  17.894856923  14.343227211
C       10.409089675  16.661565131  13.661534976
C       11.316367651  18.456607553  15.037614020
C       12.537054276  17.795766644  15.045162814
C       11.627274073  15.984990217  13.683102796
C       12.692280128  16.569919456  14.391436060
O       7.840568707   21.507344169  16.026594445
O       5.913402682   22.199557639  15.046295454
O       9.683589912   20.350654268  16.626329260
H       9.561608415   16.220105404  13.123428686
H       8.294700256   17.949623638  13.471659156
H       11.196430302  19.396336639  15.575284959
H       13.383631558  18.235825458  15.581333811
H       13.654074025  16.046517367  14.435819472
C       11.835107553  14.686464299  12.955495199
H       10.893714205  14.137948939  12.801226343
H       12.535036673  14.041542440  13.511994276
H       12.288390286  14.858712887  11.962871499
O       10.798990166 14.820103082  13.817483371
C       9.549813509  14.757774180  13.323843498
O       8.779638846  13.821363448  13.483111088
C       10.480841709 20.057918901  14.426073814
C       11.781986228 19.529959866  14.811925781
C       9.435529247  19.706903518  13.613001322
C       9.105309695  18.484160944  12.911229894
C       8.263346289  18.543500223  11.780335308
C       7.927812723  17.389483504  11.083974157
C       8.385981311  16.130143441  11.499518003
C       9.172095281  16.048425532  12.666832224
C       9.52223142   17.212748797  13.348102126
H       8.702843269  20.518525651  13.495978419
H       7.885175486  19.511641516  11.437161041
H       7.307993422  17.449427013  10.186602840
H       10.084220103 17.121064486  14.279609535
H       10.888598368 14.128319111  14.538892065
C       8.147348812  14.944958937  10.615808475
O       8.949538186  14.033617355  10.471474890
O       6.985550039  15.054353556   9.946333832
H       6.978505454  14.378904804   9.203262718
C       10.328727091 21.366453050  15.138838848
C       12.277788357 20.428016663  15.894707193
C       12.446205021 18.472974771  14.224384097
C       13.764774831 17.894856923  14.343227211
C       13.959089675 16.661565131  13.661534976
C       14.866367651 18.456607553  15.037614020
C       16.087054276 17.795766644  15.045162814
C       15.177274073 15.984990217  13.683102796
C       16.242280128 16.569919456  14.391436060
O       11.390568707 21.507344169  16.026594445
O       9.463402682  22.199557639  15.046295454
O       13.233589912 20.350654268  16.626329260
H       13.111608415 16.220105404  13.123428686
H       11.844700256 17.949623638  13.471659156
H       14.746430302 19.396336639  15.575284959
H       16.933631558 18.235825458  15.581333811
H       17.204074025 16.046517367  14.435819472
C       15.385107553 14.686464299  12.955495199
H       14.443714205 14.137948939  12.801226343
H       16.085036673 14.041542440  13.511994276
H       15.838390286 14.858712887  11.962871499
V        0.020812175   2.914160147   7.750505341
V        1.799000806   1.905478008  10.143794580
V        1.799760304   1.907302460  13.629273671
V        0.022882130   2.916343268  16.023897763
O        1.797960119   2.388247713   8.118160641
O        0.022027509   2.410468098   9.726626053
O        0.023498382   2.414971296  14.046718238
O        1.799370984   2.389319322  15.655607347
O        0.024406407   4.500588686  16.086426340
O        1.800274515   0.330884821  13.632048839
O        1.802274545   0.329077412  10.141046577
O        1.799334022   2.357181124  11.886249173
O        0.022010885   2.370912995   6.029024958
O        0.019362913   4.498186898   7.692050839
V        0.008986433   7.410915265   7.773620436
V        1.783334068   6.413865886  10.165770131
V        1.787899566   6.409675744  13.625465532
V        0.010257262   7.398585388  16.018752999
O        1.783798552   6.909474522   8.167041612
O        0.008676965   6.914498524   9.770531505
O        0.011120077   6.902427952  14.021061413
O        1.787495464   6.904850896  15.625112905
O        0.007116793   8.984067795  16.036822760
O        1.793083529   4.824933763  13.589930436
O        1.778936920   4.829176051  10.196558660
O        1.785127442   6.892888469  11.896642799
O        0.011602128   6.944448910   6.042450178
O        0.014544403   8.999122458   7.751862755
V       -0.020816758  11.835960335   7.758848800
V        1.769137921  10.946806171  10.181990309
V        1.779601976  10.981965361  13.624279425
V       -0.005201333  11.913367800  16.003175169
O        1.761879565  11.407408791   8.186645304
O       -0.023362022  11.418870427   9.798272941
O       -0.017500602  11.450644763  14.016357795
O        1.780918540  11.420531651  15.628326144
O       -0.024832736  13.490773950  16.058310018
O        1.768701318   9.397705962  13.579285896
O        1.780480120   9.362684748  10.238054096
O        1.775264417  11.449472343  11.895383954
O       -0.009873578  11.409394237   6.035033496
O       -0.073759523  13.433256978   7.761680043
V        3.572732238   2.917960345   7.750031146
V        5.351553122   1.914543377  10.145075076
V        5.352681795   1.910805003  13.628274175
V        3.575530882   2.915141544  16.024314210
O        5.351186129   2.396488944   8.119527648
O        3.573589774   2.416810352   9.726719920
O        3.575535665   2.414554063  14.046647868
O        5.352254169   2.388498129  15.655134668
O        3.574925655   4.499058090  16.086994710
O        5.354033395   0.334448525  13.624747489
O        5.352310346   0.338178573  10.144846641
O        5.352288005   2.367997570  11.887175510
O        3.576319504   2.370787591   6.030411468
O        3.566235648   4.502255699   7.687796400
V        3.560313649   7.400651343   7.775651434
V        5.337937497   6.400520485  10.160488921
V        5.339773905   6.414371539  13.629356247
V        3.558542699   7.412964738  16.016189459
O        5.334945416   6.896263267   8.162078115
O        3.561465375   6.900763829   9.770981779
O        3.561138811   6.910837194  14.020115836
O        5.336579105   6.923833879  15.625894465
O        3.543044727   9.002147233  16.030914838
O        5.338688171   4.829356709  13.612198426
O        5.339613061   4.815393899  10.184476393
O        5.341707660   6.868331233  11.892692549
O        3.559259604   6.954529906   6.033993993
O        3.563938869   8.986316885   7.769647959
V        3.549287807  11.891946483   7.806751248
V        5.328659869  10.901131078  10.181972613
V        5.329156450  10.859542622  13.616353487
V        3.575432376  11.793275844  16.067221449
O        5.336326853  11.409393148   8.202470555
O        3.558836654  11.440771537   9.792966072
O        3.580507712  11.419240282  14.016512987
O        5.339057852  11.286208180  15.623242954
O        3.661362010  13.389729052  16.088108692
O        5.323075302   9.277773004  13.524759080
O        5.320416794   9.318503732  10.240080843
O        5.326003790  11.439279469  11.903681761
O        3.554354955  11.353855550   6.067029396
O        3.552703323  13.465330781   7.719541039
V        7.128511068   2.917825258   7.750591031
V        8.904458190   1.908805645  10.145101934
V        8.905976413   1.912167131  13.628311775
V        7.127871831   2.916526242  16.023785907
O        8.904428586   2.387925711   8.118841823
O        7.128775565   2.417457565   9.727091353
O        7.128676961   2.416524089  14.046395841
O        8.905415183   2.392779810  15.654488980
O        7.123820189   4.500684449  16.084968741
O        8.905763025   0.335796294  13.627245129
O        8.901516054   0.332453896  10.147470561
O        8.906224747   2.365970890  11.886198152
O        7.128875120   2.372730042   6.029874861
O        7.131743078   4.502065741   7.690918534
V        7.109956218   7.395971177   7.770279698
V        8.892277684   6.414736034  10.162119571
V        8.894479338   6.404823025  13.629760733
V        7.119964708   7.397398643  16.021582220
O        8.892557783   6.918488124   8.164728290
O        7.112315717   6.901308929   9.766002267
O        7.118140723   6.903488758  14.025435152
O        8.895553173   6.897478586  15.629307484
O        7.136168805   8.983544458  16.053261409
O        8.895746187   4.819875517  13.602007949
O        8.898801395   4.829816135  10.181051105
O        8.889289559   6.874127332  11.897621009
O        7.114319016   6.926868724   6.037836556
O        7.095264380   8.982046889   7.742217592
V        7.114610278  11.889374611   7.793026317
V        8.879855789  10.869740936  10.187604540
V        8.882799328  10.893137833  13.628601495
V        7.090303742  11.875095295  16.015288619
O        8.875947728  11.326862154   8.188492647
O        7.111592616  11.416927842   9.817671319
O        7.097129851  11.400299464  13.989768258
O        8.872396782  11.410379818  15.608452539
O        7.028836982  13.454379828  15.978726504
O        8.903298563   9.310302314  13.574615830
O        8.880031394   9.286885716  10.257297106
O        8.883812422  11.425373932  11.905328003
O        7.105005830  11.458729472   6.047963886
O        7.158321282  13.468188462   7.814658137
